[(1S,2S,5R,7S,11R,12R,15S,17R,18S,19S)-2,12-diacetyloxy-17-hydroxy-9,9,14,18,19,20,20-heptamethyl-4,8,10-trioxapentacyclo[9.7.1.113,17.02,5.07,19]icos-13-en-15-yl] (2R,3S)-3-benzamido-2-hydroxy-3-phenylpropanoate

C44H55NO12 — CID 58901568

About [(1S,2S,5R,7S,11R,12R,15S,17R,18S,19S)-2,12-diacetyloxy-17-hydroxy-9,9,14,18,19,20,20-heptamethyl-4,8,10-trioxapentacyclo[9.7.1.113,17.02,5.07,19]icos-13-en-15-yl] (2R,3S)-3-benzamido-2-hydroxy-3-phenylpropanoate

[(1S,2S,5R,7S,11R,12R,15S,17R,18S,19S)-2,12-diacetyloxy-17-hydroxy-9,9,14,18,19,20,20-heptamethyl-4,8,10-trioxapentacyclo[9.7.1.113,17.02,5.07,19]icos-13-en-15-yl] (2R,3S)-3-benzamido-2-hydroxy-3-phenylpropanoate (PubChem CID 58901568) has the molecular formula C44H55NO12 and a molecular weight of 789.92 g/mol. Its IUPAC name is [(1S,2S,5R,7S,11R,12R,15S,17R,18S,19S)-2,12-diacetyloxy-17-hydroxy-9,9,14,18,19,20,20-heptamethyl-4,8,10-trioxapentacyclo[9.7.1.113,17.02,5.07,19]icos-13-en-15-yl] (2R,3S)-3-benzamido-2-hydroxy-3-phenylpropanoate.

Molecular Properties

• Compound Name: [(1S,2S,5R,7S,11R,12R,15S,17R,18S,19S)-2,12-diacetyloxy-17-hydroxy-9,9,14,18,19,20,20-heptamethyl-4,8,10-trioxapentacyclo[9.7.1.113,17.02,5.07,19]icos-13-en-15-yl] (2R,3S)-3-benzamido-2-hydroxy-3-phenylpropanoate
• PubChem CID: 58901568
• Molecular Formula: C44H55NO12
• Molecular Weight: 789.92 g/mol
• Exact Mass: 789.37
• IUPAC Name: [(1S,2S,5R,7S,11R,12R,15S,17R,18S,19S)-2,12-diacetyloxy-17-hydroxy-9,9,14,18,19,20,20-heptamethyl-4,8,10-trioxapentacyclo[9.7.1.113,17.02,5.07,19]icos-13-en-15-yl] (2R,3S)-3-benzamido-2-hydroxy-3-phenylpropanoate
• SMILES: CC(=O)O[C@@H]1C2=C(C)[C@@H](OC(=O)[C@H](O)[C@@H](NC(=O)c3ccccc3)c3ccccc3)C[C@@](O)([C@@H](C)[C@@H]3[C@]4(OC(C)=O)CO[C@@H]4C[C@@H]4OC(C)(C)O[C@@H]1[C@]43C)C2(C)C
• InChI: InChI=1S/C44H55NO12/c1-23-29(54-39(50)34(48)33(27-16-12-10-13-17-27)45-38(49)28-18-14-11-15-19-28)21-44(51)24(2)36-42(9)30(20-31-43(36,22-52-31)55-26(4)47)56-41(7,8)57-37(42)35(53-25(3)46)32(23)40(44,5)6/h10-19,24,29-31,33-37,48,51H,20-22H2,1-9H3,(H,45,49)/t24-,29-,30-,31+,33-,34+,35+,36-,37-,42+,43-,44+/m0/s1
• InChIKey: AZVKMNRAUHPBMK-YWMUIFNESA-N
• XLogP: 4.74
• TPSA: 176.15 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 12
• Rotatable Bonds: 8
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	789.92
LogP ≤ 5	4.74
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(1S,2S,5R,7S,11R,12R,15S,17R,18S,19S)-2,12-diacetyloxy-17-hydroxy-9,9,14,18,19,20,20-heptamethyl-4,8,10-trioxapentacyclo[9.7.1.113,17.02,5.07,19]icos-13-en-15-yl] (2R,3S)-3-benzamido-2-hydroxy-3-phenylpropanoate?

The IUPAC name of [(1S,2S,5R,7S,11R,12R,15S,17R,18S,19S)-2,12-diacetyloxy-17-hydroxy-9,9,14,18,19,20,20-heptamethyl-4,8,10-trioxapentacyclo[9.7.1.113,17.02,5.07,19]icos-13-en-15-yl] (2R,3S)-3-benzamido-2-hydroxy-3-phenylpropanoate (CID 58901568) is [(1S,2S,5R,7S,11R,12R,15S,17R,18S,19S)-2,12-diacetyloxy-17-hydroxy-9,9,14,18,19,20,20-heptamethyl-4,8,10-trioxapentacyclo[9.7.1.113,17.02,5.07,19]icos-13-en-15-yl] (2R,3S)-3-benzamido-2-hydroxy-3-phenylpropanoate.

What is the SMILES notation for [(1S,2S,5R,7S,11R,12R,15S,17R,18S,19S)-2,12-diacetyloxy-17-hydroxy-9,9,14,18,19,20,20-heptamethyl-4,8,10-trioxapentacyclo[9.7.1.113,17.02,5.07,19]icos-13-en-15-yl] (2R,3S)-3-benzamido-2-hydroxy-3-phenylpropanoate?

The canonical SMILES for [(1S,2S,5R,7S,11R,12R,15S,17R,18S,19S)-2,12-diacetyloxy-17-hydroxy-9,9,14,18,19,20,20-heptamethyl-4,8,10-trioxapentacyclo[9.7.1.113,17.02,5.07,19]icos-13-en-15-yl] (2R,3S)-3-benzamido-2-hydroxy-3-phenylpropanoate is CC(=O)O[C@@H]1C2=C(C)[C@@H](OC(=O)[C@H](O)[C@@H](NC(=O)c3ccccc3)c3ccccc3)C[C@@](O)([C@@H](C)[C@@H]3[C@]4(OC(C)=O)CO[C@@H]4C[C@@H]4OC(C)(C)O[C@@H]1[C@]43C)C2(C)C.

What is the InChIKey of [(1S,2S,5R,7S,11R,12R,15S,17R,18S,19S)-2,12-diacetyloxy-17-hydroxy-9,9,14,18,19,20,20-heptamethyl-4,8,10-trioxapentacyclo[9.7.1.113,17.02,5.07,19]icos-13-en-15-yl] (2R,3S)-3-benzamido-2-hydroxy-3-phenylpropanoate?

The InChIKey is AZVKMNRAUHPBMK-YWMUIFNESA-N. The full InChI is InChI=1S/C44H55NO12/c1-23-29(54-39(50)34(48)33(27-16-12-10-13-17-27)45-38(49)28-18-14-11-15-19-28)21-44(51)24(2)36-42(9)30(20-31-43(36,22-52-31)55-26(4)47)56-41(7,8)57-37(42)35(53-25(3)46)32(23)40(44,5)6/h10-19,24,29-31,33-37,48,51H,20-22H2,1-9H3,(H,45,49)/t24-,29-,30-,31+,33-,34+,35+,36-,37-,42+,43-,44+/m0/s1.

What are the key properties of [(1S,2S,5R,7S,11R,12R,15S,17R,18S,19S)-2,12-diacetyloxy-17-hydroxy-9,9,14,18,19,20,20-heptamethyl-4,8,10-trioxapentacyclo[9.7.1.113,17.02,5.07,19]icos-13-en-15-yl] (2R,3S)-3-benzamido-2-hydroxy-3-phenylpropanoate?

[(1S,2S,5R,7S,11R,12R,15S,17R,18S,19S)-2,12-diacetyloxy-17-hydroxy-9,9,14,18,19,20,20-heptamethyl-4,8,10-trioxapentacyclo[9.7.1.113,17.02,5.07,19]icos-13-en-15-yl] (2R,3S)-3-benzamido-2-hydroxy-3-phenylpropanoate has a molecular weight of 789.92 g/mol, XLogP of 4.74, 8 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for [(1S,2S,5R,7S,11R,12R,15S,17R,18S,19S)-2,12-diacetyloxy-17-hydroxy-9,9,14,18,19,20,20-heptamethyl-4,8,10-trioxapentacyclo[9.7.1.113,17.02,5.07,19]icos-13-en-15-yl] (2R,3S)-3-benzamido-2-hydroxy-3-phenylpropanoate is sourced from PubChem (CID 58901568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).